2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate

C30H36F2N4O3 — CID 70982709

IUPAC2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
SMILESCc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc(C(C)(O)C3CCC(C(=O)OCC(C)C)CC3)nc2)c1
InChIInChI=1S/C30H36F2N4O3/c1-18(2)17-39-29(37)20-5-8-23(9-6-20)30(4,38)25-10-7-22(16-34-25)24-13-19(3)14-27(35-24)36-26-15-21(28(31)32)11-12-33-26/h7,10-16,18,20,23,28,38H,5-6,8-9,17H2,1-4H3,(H,33,35,36)
InChIKeyQLJZSRZEVQUVOH-UHFFFAOYSA-N
MW538.64 g/mol
LogP6.74
Rot. Bonds9

About 2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate

2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate (PubChem CID 70982709) has the molecular formula C30H36F2N4O3 and a molecular weight of 538.64 g/mol. Its IUPAC name is 2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
PubChem CID70982709
Molecular FormulaC30H36F2N4O3
Molecular Weight538.64 g/mol
Exact Mass538.28
IUPAC Name2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
SMILESCc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc(C(C)(O)C3CCC(C(=O)OCC(C)C)CC3)nc2)c1
InChIInChI=1S/C30H36F2N4O3/c1-18(2)17-39-29(37)20-5-8-23(9-6-20)30(4,38)25-10-7-22(16-34-25)24-13-19(3)14-27(35-24)36-26-15-21(28(31)32)11-12-33-26/h7,10-16,18,20,23,28,38H,5-6,8-9,17H2,1-4H3,(H,33,35,36)
InChIKeyQLJZSRZEVQUVOH-UHFFFAOYSA-N
XLogP6.74
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate (CID 70982709) is 2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate is Cc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc(C(C)(O)C3CCC(C(=O)OCC(C)C)CC3)nc2)c1.
What is the InChIKey of 2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?
The InChIKey is QLJZSRZEVQUVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N4O3/c1-18(2)17-39-29(37)20-5-8-23(9-6-20)30(4,38)25-10-7-22(16-34-25)24-13-19(3)14-27(35-24)36-26-15-21(28(31)32)11-12-33-26/h7,10-16,18,20,23,28,38H,5-6,8-9,17H2,1-4H3,(H,33,35,36).
What are the key properties of 2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?
2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate has a molecular weight of 538.64 g/mol, XLogP of 6.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 70982709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).